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HfTi3Ru

Alexandria ALEX

Alex-ID: agm003733008 · Space group: Cmcm (#63)

Basic Information

Formula
HfTi3Ru
Alex-ID
agm003733008
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
181.35
ų
Cell a
5.3342
Å
Cell b
5.7033
Å
Cell c
6.6082
Å
α angle
115.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi3Ru
Hf
2.00 · 20.0%
Ti
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-86.8590
eV
Raw total energy
-86.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.6159
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC3_1106_spg63

Decomposition

Ti4Ru Hf3(TiRu)2 Ti

Computed at

2022-04-18 02:23:28.988554

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733008).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003733008
data_agm003733008
_cell_length_a     5.33418
_cell_length_b     5.70328
_cell_length_c     6.60817
_cell_angle_alpha  115.56487
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.35418
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.25000 0.41239 0.82479 1.00000
  Hf2 Hf 0.75000 0.58761 0.17521 1.00000
  Ti1 Ti 0.25000 0.82479 0.64959 1.00000
  Ti2 Ti 0.75000 0.17521 0.35041 1.00000
  Ti3 Ti 0.25000 0.38987 0.28319 1.00000
  Ti4 Ti 0.75000 0.61013 0.71681 1.00000
  Ti5 Ti 0.25000 0.89333 0.28319 1.00000
  Ti6 Ti 0.75000 0.10667 0.71681 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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